N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)aniline

C12H14N6 — CID 22493236

IUPACN-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)aniline
SMILESc1ccc(-c2ncn[nH]2)c(NCC2=NCCN2)c1
InChIInChI=1S/C12H14N6/c1-2-4-10(15-7-11-13-5-6-14-11)9(3-1)12-16-8-17-18-12/h1-4,8,15H,5-7H2,(H,13,14)(H,16,17,18)
InChIKeyLLBMIYKGBZNMOP-UHFFFAOYSA-N
MW242.29 g/mol
LogP0.89
Rot. Bonds4

About N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)aniline

N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)aniline (PubChem CID 22493236) has the molecular formula C12H14N6 and a molecular weight of 242.29 g/mol. Its IUPAC name is N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)aniline.

Molecular Properties

Compound NameN-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)aniline
PubChem CID22493236
Molecular FormulaC12H14N6
Molecular Weight242.29 g/mol
Exact Mass242.13
IUPAC NameN-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)aniline
SMILESc1ccc(-c2ncn[nH]2)c(NCC2=NCCN2)c1
InChIInChI=1S/C12H14N6/c1-2-4-10(15-7-11-13-5-6-14-11)9(3-1)12-16-8-17-18-12/h1-4,8,15H,5-7H2,(H,13,14)(H,16,17,18)
InChIKeyLLBMIYKGBZNMOP-UHFFFAOYSA-N
XLogP0.89
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.29
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)aniline?
The IUPAC name of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)aniline (CID 22493236) is N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)aniline.
What is the SMILES notation for N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)aniline?
The canonical SMILES for N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)aniline is c1ccc(-c2ncn[nH]2)c(NCC2=NCCN2)c1.
What is the InChIKey of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)aniline?
The InChIKey is LLBMIYKGBZNMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6/c1-2-4-10(15-7-11-13-5-6-14-11)9(3-1)12-16-8-17-18-12/h1-4,8,15H,5-7H2,(H,13,14)(H,16,17,18).
What are the key properties of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)aniline?
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)aniline has a molecular weight of 242.29 g/mol, XLogP of 0.89, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)aniline is sourced from PubChem (CID 22493236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).